Theoretical studies of tetrakaidecahedral structures of (H2O)24, (H2O)25 and (H2O)26 clusters

Arshad Khan

doi:10.1016/0009-2614(96)00260-6

Theoretical studies of tetrakaidecahedral structures of (H₂O)₂₄, (H₂O)₂₅ and (H₂O)₂₆ clusters

Arshad Khan

Research output: Contribution to journal › Article › peer-review

23 Scopus citations

Abstract

The structures and stabilities of 24-, 25-and 26-mer water clusters were studied by applying the intermediate neglect of differential overlap self consistent field restricted Hartree-Fock method (INDO SCF RHF) after parametrization for H and O atoms. The 24-mer tetrakaidecahedral cage structure is more stable than the isomer in which several water molecules are bonded to a dodecahedral cage structure by about 3 kcal/mol. The stabilization energy (SE) values per monomer molecule for the most stable 24-, 25-and 26-mer tetrakaidecahedral structures are 10.1, 10.7 and 10.8 kcal/mol, respectively.

Original language	English (US)
Pages (from-to)	299-304
Number of pages	6
Journal	Chemical Physics Letters
Volume	253
Issue number	3-4
DOIs	https://doi.org/10.1016/0009-2614(96)00260-6
State	Published - May 3 1996

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

Access to Document

10.1016/0009-2614(96)00260-6

Cite this

@article{a6c48fae656647e8a8d30378428fa947,

title = "Theoretical studies of tetrakaidecahedral structures of (H2O)24, (H2O)25 and (H2O)26 clusters",

abstract = "The structures and stabilities of 24-, 25-and 26-mer water clusters were studied by applying the intermediate neglect of differential overlap self consistent field restricted Hartree-Fock method (INDO SCF RHF) after parametrization for H and O atoms. The 24-mer tetrakaidecahedral cage structure is more stable than the isomer in which several water molecules are bonded to a dodecahedral cage structure by about 3 kcal/mol. The stabilization energy (SE) values per monomer molecule for the most stable 24-, 25-and 26-mer tetrakaidecahedral structures are 10.1, 10.7 and 10.8 kcal/mol, respectively.",

author = "Arshad Khan",

year = "1996",

month = may,

day = "3",

doi = "10.1016/0009-2614(96)00260-6",

language = "English (US)",

volume = "253",

pages = "299--304",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

number = "3-4",

}

TY - JOUR

T1 - Theoretical studies of tetrakaidecahedral structures of (H2O)24, (H2O)25 and (H2O)26 clusters

AU - Khan, Arshad

PY - 1996/5/3

Y1 - 1996/5/3

N2 - The structures and stabilities of 24-, 25-and 26-mer water clusters were studied by applying the intermediate neglect of differential overlap self consistent field restricted Hartree-Fock method (INDO SCF RHF) after parametrization for H and O atoms. The 24-mer tetrakaidecahedral cage structure is more stable than the isomer in which several water molecules are bonded to a dodecahedral cage structure by about 3 kcal/mol. The stabilization energy (SE) values per monomer molecule for the most stable 24-, 25-and 26-mer tetrakaidecahedral structures are 10.1, 10.7 and 10.8 kcal/mol, respectively.

AB - The structures and stabilities of 24-, 25-and 26-mer water clusters were studied by applying the intermediate neglect of differential overlap self consistent field restricted Hartree-Fock method (INDO SCF RHF) after parametrization for H and O atoms. The 24-mer tetrakaidecahedral cage structure is more stable than the isomer in which several water molecules are bonded to a dodecahedral cage structure by about 3 kcal/mol. The stabilization energy (SE) values per monomer molecule for the most stable 24-, 25-and 26-mer tetrakaidecahedral structures are 10.1, 10.7 and 10.8 kcal/mol, respectively.

UR - http://www.scopus.com/inward/record.url?scp=0030567430&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0030567430&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(96)00260-6

DO - 10.1016/0009-2614(96)00260-6

M3 - Article

AN - SCOPUS:0030567430

SN - 0009-2614

VL - 253

SP - 299

EP - 304

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3-4

ER -

Theoretical studies of tetrakaidecahedral structures of (H₂O)₂₄, (H₂O)₂₅ and (H₂O)₂₆ clusters

Abstract

All Science Journal Classification (ASJC) codes

Access to Document

Other files and links

Fingerprint

Cite this